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CAS 177472-48-9 Carbamic acid, [2-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl ester, (1S- molecular structure lightbox
CAS RN: 177472-48-9

Carbamic acid, [2-(hydroxymethyl)cyclopropyl]-, 1,1-dimethylethyl ester, (1S-

  • Product code: SSC-077585
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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: 0.1g, 0.25g, 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 177472-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

177472-48-9 / tert-butyl N-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]carbamate

Standard CAS: 177472-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177472-48-9
Multi CAS
No
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@H]1CO
InChI
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-7-4-6(7)5-11/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7-/m0/s1
InChIKey
OCKKMJSVLVALMF-BQBZGAKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.35
TPSA
58.56

LogP / Solubility

WLOGP
0.89
MLOGP
0.78
XLogP3
1.3
Consensus LogP
0.99
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.23

Drug-likeness / Medicinal Chemistry

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

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