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CAS 1127-99-7 ETHYL CIS-2-AMINO-1-CYCLOHEXANECARBOXYLATE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1127-99-7

ETHYL CIS-2-AMINO-1-CYCLOHEXANECARBOXYLATE HYDROCHLORIDE

  • Product code: SSC-013049
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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: ＞97%
  • 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 1127-99-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1127-99-7 / cis-ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride

ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate hydrochloride | RefChem:592885 | 877-872-1

Standard CAS: 1127-99-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1127-99-7
Multi CAS
Yes
Molecular Formula
C9H18ClNO2
Molecular Weight
207.700000
Exact Mass
207.102607
SMILES
CCOC(=O)[C@@H]1CCCC[C@@H]1N.Cl
InChI
InChI=1S/C9H17NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h7-8H,2-6,10H2,1H3;1H/t7-,8+;/m1./s1
InChIKey
XMQSOBPCWYVZSW-WLYNEOFISA-N
Synonyms
ethyl (1R,2S)-2-aminocyclohexane-1-carboxylate hydrochloride RefChem:592885 877-872-1 cis-2-Amino-cyclohexanecarboxylic acid ethyl ester hydrochloride ETHYL CIS-2-AMINO-1-CYCLOHEXANECARBOXYLATE HYDROCHLORIDE

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
53.81
TPSA
52.32

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.93

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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