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CAS 1016258-17-5 (1-AMino-cyclohexyl)-acetic acid Methyl ester HCl molecular structure lightbox
CAS RN: 1016258-17-5

(1-AMino-cyclohexyl)-acetic acid Methyl ester HCl

  • Product code: SSC-002460
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1016258-17-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1016258-17-5 / methyl 2-(1-aminocyclohexyl)acetate;hydrochloride

(1-Amino-cyclohexyl)-acetic acid methyl ester hydrochloride | RefChem:391991 | 801-898-4

Standard CAS: 1016258-17-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016258-17-5
Multi CAS
No
Molecular Formula
C9H18ClNO2
Molecular Weight
207.700000
Exact Mass
207.102607
SMILES
COC(=O)CC1(CCCCC1)N.Cl
InChI
InChI=1S/C9H17NO2.ClH/c1-12-8(11)7-9(10)5-3-2-4-6-9;/h2-7,10H2,1H3;1H
InChIKey
TZXIYULNLGWJGD-UHFFFAOYSA-N
Synonyms
(1-Amino-cyclohexyl)-acetic acid methyl ester hydrochloride RefChem:391991 801-898-4 METHYL 2-(1-AMINOCYCLOHEXYL)ACETATE HYDROCHLORIDE MFCD08690704

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.88
TPSA
52.32

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.63
Consensus LogP
1.57
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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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