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CAS 118785-96-9 cis-3-aMinocyclohexane carboxylic acid Methyl ester*HCl molecular structure lightbox
CAS RN: 118785-96-9

cis-3-aMinocyclohexane carboxylic acid Methyl ester*HCl

  • Product code: SSC-018767
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118785-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

118785-96-9 / cis-(1R,3S)-3-aminocyclohexane-1-carboxylic acid;hydrochloride

(1R,3S)-3-Aminocyclohexanecarboxylic acid hydrochloride | RefChem:393405 | Cyclohexanecarboxylic acid, 3-amino-, hydrochloride, cis-

Standard CAS: 118785-96-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118785-96-9
Multi CAS
Yes
Molecular Formula
C7H14ClNO2
Molecular Weight
179.640000
Exact Mass
179.071306
SMILES
C1C[C@H](C[C@H](C1)N)C(=O)O.Cl
InChI
InChI=1S/C7H13NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h5-6H,1-4,8H2,(H,9,10);1H/t5-,6+;/m1./s1
InChIKey
BOUHXQPJYJANEO-IBTYICNHSA-N
Synonyms
(1R,3S)-3-Aminocyclohexanecarboxylic acid hydrochloride RefChem:393405 Cyclohexanecarboxylic acid, 3-amino-, hydrochloride, cis- 815-854-7 cis-3-aminocyclohexane-1-carboxylic acid hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.82
TPSA
63.32

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1.01
Consensus LogP
0.97
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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